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ChemSpider 2D Image | Cicloprolol | C18H29NO4

Cicloprolol

  • Molecular FormulaC18H29NO4
  • Average mass323.427 Da
  • Monoisotopic mass323.209656 Da
  • ChemSpider ID129044

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-1-(4-(2-(Cyclopropylmethoxy)ethoxy)phenoxy)-3-((1-methylethyl)amino)-2-propanol
(±)-1-(p-(2-(Cyclopropylmethoxy)ethoxy)phenoxy)-3-(isopropylamino)-2-propanol
1-{4-[2-(Cyclopropylmethoxy)ethoxy]phenoxy}-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-{4-[2-(Cyclopropylmethoxy)ethoxy]phenoxy}-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-{4-[2-(Cyclopropylméthoxy)éthoxy]phénoxy}-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-{4-[2-(Cyclopropylmethoxy)ethoxy]phenoxy}-3-(isopropylamino)propan-2-ol
1-{4-[2-(cyclopropylmethoxy)ethoxy]phenoxy}-3-(propan-2-ylamino)propan-2-ol
1K2ACH4U3R
2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethoxy)phenoxy)-3-((1-methylethyl)amino)-
2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-[(1-methylethyl)amino]- [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5250 [DBID]
XR17BSD55M [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 466.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.7±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.82
Polar Surface Area: 60 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 295.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-009  (Modified Grain method)
    Subcooled liquid VP: 8.62E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  647.3
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3544.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.919E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -12.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.8469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5676
   Biowin6 (MITI Non-Linear Model):   0.3224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3017
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.15E-005 Pa (8.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3675 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.4
      Log Koc:  2.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.587 (BCF = 3.862)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+011  hours   (5.661E+009 days)
    Half-Life from Model Lake : 1.482E+012  hours   (6.176E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.9e-007        1.72         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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